CID 177429444

C24H34Br2N2O6 — CID 177429444

IUPAC—
SMILESCC1(C)CC(OC2=C(Br)C(=O)C(OC3CC(C)(C)N([O])C(C)(C)C3)=C(Br)C2=O)CC(C)(C)N1[O]
InChIInChI=1S/C24H34Br2N2O6/c1-21(2)9-13(10-22(3,4)27(21)31)33-19-15(25)18(30)20(16(26)17(19)29)34-14-11-23(5,6)28(32)24(7,8)12-14/h13-14H,9-12H2,1-8H3
InChIKeyKNTFOSGKRLYUQB-UHFFFAOYSA-N
MW606.35 g/mol
LogP5.12
Rot. Bonds4

About CID 177429444

CID 177429444 (PubChem CID 177429444) has the molecular formula C24H34Br2N2O6 and a molecular weight of 606.35 g/mol.

Molecular Properties

Compound NameCID 177429444
PubChem CID177429444
Molecular FormulaC24H34Br2N2O6
Molecular Weight606.35 g/mol
Exact Mass604.08
IUPAC Name—
SMILESCC1(C)CC(OC2=C(Br)C(=O)C(OC3CC(C)(C)N([O])C(C)(C)C3)=C(Br)C2=O)CC(C)(C)N1[O]
InChIInChI=1S/C24H34Br2N2O6/c1-21(2)9-13(10-22(3,4)27(21)31)33-19-15(25)18(30)20(16(26)17(19)29)34-14-11-23(5,6)28(32)24(7,8)12-14/h13-14H,9-12H2,1-8H3
InChIKeyKNTFOSGKRLYUQB-UHFFFAOYSA-N
XLogP5.12
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177429444?
The IUPAC name of CID 177429444 (CID 177429444) is not available.
What is the SMILES notation for CID 177429444?
The canonical SMILES for CID 177429444 is CC1(C)CC(OC2=C(Br)C(=O)C(OC3CC(C)(C)N([O])C(C)(C)C3)=C(Br)C2=O)CC(C)(C)N1[O].
What is the InChIKey of CID 177429444?
The InChIKey is KNTFOSGKRLYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Br2N2O6/c1-21(2)9-13(10-22(3,4)27(21)31)33-19-15(25)18(30)20(16(26)17(19)29)34-14-11-23(5,6)28(32)24(7,8)12-14/h13-14H,9-12H2,1-8H3.
What are the key properties of CID 177429444?
CID 177429444 has a molecular weight of 606.35 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177429444 is sourced from PubChem (CID 177429444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).